1-benzyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-acetamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 465362
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n1(c2c(C(=O)NCC3c4c(CCO3)cccc4)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC1OCCc2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H28N4O3/c1-18-30-25-15-22(31-19(2)33)14-24(27(25)32(18)17-20-8-4-3-5-9-20)28(34)29-16-26-23-11-7-6-10-21(23)12-13-35-26/h3-11,14-15,26H,12-13,16-17H2,1-2H3,(H,29,34)(H,31,33)
• InChIKey: DGRRAMXXQCFBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-acetamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-acetamido-2-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.197064
• LogD (pH = 7.4): 3.4161522
• Log P: 3.4198978
• Molar Refractivity: 136.3925 cm^3
• Polarizability: 52.32288 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.26
• LOG S: -6.21
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6